2-(1-ethylpiperidin-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 836773
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O2/c1-3-20-10-7-15(8-11-20)13-19(22)21-12-9-18(21)16-5-4-6-17(14-16)23-2/h4-6,14-15,18H,3,7-13H2,1-2H3
• InChIKey: NKICJDQCDOICKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethanone
• 别名: 1-ethyl-4-{2-[2-(3-methoxyphenyl)-1-azetidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2603048
• LogD (pH = 7.4): 0.30995053
• Log P: 1.9641027
• 摩尔折射率: 92.9517 cm^3
• 极化性: 36.219944 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5